Structure of PDB 3wv1 Chain A Binding Site BS06

Receptor Information
>3wv1 Chain A (length=170) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YNVFPRTLKWSKMNLTYRIVNYTPDMTHSEVEKAFKKAFKVWSDVTPLNF
TRLHDGIADIMISFGIKEHGDFYPFDGPSGLLAHAFPPGPNYGGDAHFDD
DETWTSSSKGYNLFLVAAHEFGHSLGLDHSKDPGALMFPIYTYTGKSHFM
LPDDDVQGIQSLYGPGDEDP
Ligand information
Ligand IDWHH
InChIInChI=1S/C26H22FN3O6/c1-35-18-4-2-3-16(13-18)14-28-25(32)23-29-20-10-9-19(27)22(21(20)24(31)30-23)36-12-11-15-5-7-17(8-6-15)26(33)34/h2-10,13H,11-12,14H2,1H3,(H,28,32)(H,33,34)(H,29,30,31)
InChIKeyYNHGVYGMFAREOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cccc(c1)CNC(=O)C2=Nc3ccc(c(c3C(=O)N2)OCCc4ccc(cc4)C(=O)O)F
ACDLabs 12.01O=C(O)c1ccc(cc1)CCOc4c(F)ccc3N=C(C(=O)NCc2cccc(OC)c2)NC(=O)c34
CACTVS 3.370COc1cccc(CNC(=O)C2=Nc3ccc(F)c(OCCc4ccc(cc4)C(O)=O)c3C(=O)N2)c1
FormulaC26 H22 F N3 O6
Name4-[2-({6-fluoro-2-[(3-methoxybenzyl)carbamoyl]-4-oxo-3,4-dihydroquinazolin-5-yl}oxy)ethyl]benzoic acid
ChEMBLCHEMBL3359091
DrugBank
ZINC
PDB chain3wv1 Chain A Residue 307 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3wv1 Discovery of novel, highly potent, and selective quinazoline-2-carboxamide-based matrix metalloproteinase (MMP)-13 inhibitors without a zinc binding group using a structure-based design approach
Resolution1.98 Å
Binding residue
(original residue number in PDB)		K140 N215 F217 L218 V219 H222 L239 F241 I243 Y244 T245 Y246 T247 K249 F252 M253 P255
Binding residue
(residue number reindexed from 1)		K37 N112 F114 L115 V116 H119 L136 F138 I140 Y141 T142 Y143 T144 K146 F149 M150 P152
Annotation score1
Binding affinityMOAD: ic50=0.0039nM
PDBbind-CN: -logKd/Ki=11.41,IC50=0.0039nM
BindingDB: IC50=0.003900nM
Enzymatic activity
Catalytic site (original residue number in PDB) H222 E223 H226 H232
Catalytic site (residue number reindexed from 1) H119 E120 H123 H129
Enzyme Commision number 3.4.24.-
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
GO:0008237 metallopeptidase activity
GO:0008270 zinc ion binding
Biological Process
GO:0006508 proteolysis
Cellular Component
GO:0031012 extracellular matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3wv1, PDBe:3wv1, PDBj:3wv1
PDBsum3wv1
PubMed25264600
UniProtP45452|MMP13_HUMAN Collagenase 3 (Gene Name=MMP13)

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